5NGB
X-Ray Diffraction Crystal Structure of the murine PI3K p110delta in complex with a pan inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-16 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 63.437, 143.586, 220.193 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.630 - 2.900 |
| R-factor | 0.24456 |
| Rwork | 0.242 |
| R-free | 0.29011 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2wxh |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.492 |
| Data reduction software | XDS (March 15 2012) |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER (2.5.1) |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.630 | 3.060 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.251 | 1.104 |
| Rmeas | 0.266 | 1.168 |
| Rpim | 0.085 | 0.377 |
| Number of reflections | 22926 | |
| <I/σ(I)> | 11.9 | 2.9 |
| Completeness [%] | 99.8 | 98.8 |
| Redundancy | 10 | 9.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 290 | 26% (V/V) GLYCEROL, 13% (W/V) PEG 4K, 3 MM NANO3, 3 MM NA2HPO4, 3 MM (NH4)2SO4, 100 MM IMIDAZOLE PH 6.8 |
